5-(5-acetamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 222776
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)C)C
• InChI: InChI=1S/C18H21N5O3/c1-10(24)20-11-6-7-14-13(8-11)21-17(23(14)4)15-16(26-5)12(9-22(15)3)18(25)19-2/h6-9H,1-5H3,(H,19,25)(H,20,24)
• InChIKey: KBMUJQFDIUBIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-acetamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-acetamido-1-methyl-1,3-benzodiazol-2-yl)-4-methoxy-N,1-dimethylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278686
• PubChem CID: 45490466

CALCULATED PROPERTIES

• Acid pKa: 13.217417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.849728
• LogD (pH = 7.4): 0.88539076
• Log P: 0.88586706
• Molar Refractivity: 109.8011 cm^3
• Polarizability: 38.21143 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds